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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy |
Cation | Neutral | Difference | Vertical | Difference | |||||||
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Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
Hartrees | -894.1829856 | -894.5418423 | 0.3588567 | -894.0998802 | 0.4419621 | ||||||
cm-1 | 3921.2 | 3412.9 | 508.4 | ||||||||
eV | -24331.956 | 0.486 | -24331.470 | -24341.721 | 0.423 | -24341.298 | 9.765 | 0.063 | 9.828 | -24329.695 | 12.026 |